GENERAL INFO

Title: 000034202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.491973844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9160 -1.3773 -0.0499 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7506 -79.2045 -86.6437 3.3424 -2.9080 -1.0074

JOB |

Energies

Energy Value Units
SCF Done: -611.491979291 Eh
Zero-point correction 0.230430 Eh
Thermal correction to Energy 0.243647 Eh
Thermal correction to Enthalpy 0.244591 Eh
Thermal correction to Gibbs Free Energy 0.189889 Eh
Sum of electronic and zero-point Energies -611.261549 Eh
Sum of electronic and thermal Energies -611.248332 Eh
Sum of electronic and thermal Enthalpies -611.247388 Eh
Sum of electronic and thermal Free Energies -611.302091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 -1.3871 0.0075 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6610 -79.2592 -86.5455 -2.9962 -3.1706 1.2033

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